PSRK groups

PSRK groups writer module.

write_psrk(path: Path, batch_name: str, molecules_names: List[str], psrk_groups: List[dict]) → None

Create the DataFrame with the PSRK groups for Clapeyron.jl.

Parameters:

• path (pathlib.Path) – Path to the directory to store de .csv files, by default “./database”.

• batch_name (str, optional) – Name of the writing batch. For example, if you name the batch with “batch1”, the output of the UNIFAC groups will be: “batch1_ogUNIFAC_groups.csv”. With the default value will be “ogUNIFAC_groups.csv”, by default “”.

• molecules_names (List[str]) – List of names for each chemical to write in the .csv files.

• psrk_groups (List[dict], optional) – List of Predictive Soave-Redlich-Kwong groups.